4-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-6-methoxypyrimidin-2-amine

• ChemBase ID: 447767
• Molecular Formular: C20H24N6O
• Molecular Mass: 364.44416
• Monoisotopic Mass: 364.20115942
• SMILES: n1c(N2CC(c3n(ccn3)Cc3ccccc3)CCC2)cc(nc1N)OC
• Canonical SMILES: COc1cc(nc(n1)N)N1CCCC(C1)c1nccn1Cc1ccccc1
• InChI: InChI=1S/C20H24N6O/c1-27-18-12-17(23-20(21)24-18)25-10-5-8-16(14-25)19-22-9-11-26(19)13-15-6-3-2-4-7-15/h2-4,6-7,9,11-12,16H,5,8,10,13-14H2,1H3,(H2,21,23,24)
• InChIKey: GYIRRNADQBRZLZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[3-(1-benzyl-1H-imidazol-2-yl)piperidin-1-yl]-6-methoxypyrimidin-2-amine
• IUPAC Traditional name: 4-[3-(1-benzylimidazol-2-yl)piperidin-1-yl]-6-methoxypyrimidin-2-amine
• Synonyms: 4-[3-(1-benzyl-1H-imidazol-2-yl)-1-piperidinyl]-6-methoxy-2-pyrimidinamine

CALCULATED PROPERTIES

JChem

• Acid pKa: 16.354694
• H Acceptors: 6
• H Donor: 1
• LogD (pH = 5.5): 1.1795552
• LogD (pH = 7.4): 3.193669
• Log P: 3.4172368
• Molar Refractivity: 107.4345 cm^3
• Polarizability: 39.49946 Å^3
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 1
• Log P: 2.88
• LOG S: -4.32
• Polar Surface Area: 82.09 Å^2
• Rotatable Bonds: 5